RgpotPot.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
 
#include "eon/Potential.h"
#include <memory>
#include <string>
 
class RGPotEngine;

class RgpotPot final : public Potential {
public:
  explicit RgpotPot(const Parameters &p);
  ~RgpotPot() override;
 
  RgpotPot(const RgpotPot &) = delete;
  RgpotPot &operator=(const RgpotPot &) = delete;
 
  void force(long N, const double *R, const int *atomicNrs, double *F,
             double *U, double *variance, const double *box) override;
 
  [[nodiscard]] bool isThreadSafe() const noexcept override { return false; }
  [[nodiscard]] bool requiresIsolatedMoleculeLayout() const noexcept override {
    return backend_ == "nwchemc";
  }
  [[nodiscard]] const std::string &backend() const noexcept { return backend_; }
  [[nodiscard]] bool engineAvailable() const;
 
private:
  std::unique_ptr<RGPotEngine> impl_;
  std::string backend_;
};